(E)-4-(3-fluoroazetidin-1-yl)-1-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one

C30H35FN6O2 — CID 146609807

About (E)-4-(3-fluoroazetidin-1-yl)-1-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one

(E)-4-(3-fluoroazetidin-1-yl)-1-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one (PubChem CID 146609807) has the molecular formula C30H35FN6O2 and a molecular weight of 530.65 g/mol. Its IUPAC name is (E)-4-(3-fluoroazetidin-1-yl)-1-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one.

Molecular Properties

• Compound Name: (E)-4-(3-fluoroazetidin-1-yl)-1-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one
• PubChem CID: 146609807
• Molecular Formula: C30H35FN6O2
• Molecular Weight: 530.65 g/mol
• Exact Mass: 530.28
• IUPAC Name: (E)-4-(3-fluoroazetidin-1-yl)-1-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one
• SMILES: COc1nc2c(c(N3CCN(C(=O)/C=C/CN4CC(F)C4)CC3)n1)CCN(c1cccc3cccc(C)c13)C2
• InChI: InChI=1S/C30H35FN6O2/c1-21-6-3-7-22-8-4-9-26(28(21)22)37-13-11-24-25(20-37)32-30(39-2)33-29(24)36-16-14-35(15-17-36)27(38)10-5-12-34-18-23(31)19-34/h3-10,23H,11-20H2,1-2H3/b10-5+
• InChIKey: ARGPZIRNTKKHOU-BJMVGYQFSA-N
• XLogP: 3.37
• TPSA: 65.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.65
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-4-(3-fluoroazetidin-1-yl)-1-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one?

The IUPAC name of (E)-4-(3-fluoroazetidin-1-yl)-1-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one (CID 146609807) is (E)-4-(3-fluoroazetidin-1-yl)-1-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one.

What is the SMILES notation for (E)-4-(3-fluoroazetidin-1-yl)-1-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one?

The canonical SMILES for (E)-4-(3-fluoroazetidin-1-yl)-1-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one is COc1nc2c(c(N3CCN(C(=O)/C=C/CN4CC(F)C4)CC3)n1)CCN(c1cccc3cccc(C)c13)C2.

What is the InChIKey of (E)-4-(3-fluoroazetidin-1-yl)-1-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one?

The InChIKey is ARGPZIRNTKKHOU-BJMVGYQFSA-N. The full InChI is InChI=1S/C30H35FN6O2/c1-21-6-3-7-22-8-4-9-26(28(21)22)37-13-11-24-25(20-37)32-30(39-2)33-29(24)36-16-14-35(15-17-36)27(38)10-5-12-34-18-23(31)19-34/h3-10,23H,11-20H2,1-2H3/b10-5+.

What are the key properties of (E)-4-(3-fluoroazetidin-1-yl)-1-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one?

(E)-4-(3-fluoroazetidin-1-yl)-1-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one has a molecular weight of 530.65 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-(3-fluoroazetidin-1-yl)-1-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one is sourced from PubChem (CID 146609807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).